4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C25H28F3N3O2 — CID 154949212

IUPAC4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESC=C(C)/C(=C\N(C)C)c1ccc(CN2Cc3ccnc(OCC(F)(F)CC)c3C2=O)c(F)c1
InChIInChI=1S/C25H28F3N3O2/c1-6-25(27,28)15-33-23-22-19(9-10-29-23)13-31(24(22)32)12-18-8-7-17(11-21(18)26)20(16(2)3)14-30(4)5/h7-11,14H,2,6,12-13,15H2,1,3-5H3/b20-14+
InChIKeyUGRJBCCGFSWYHK-XSFVSMFZSA-N
MW459.51 g/mol
LogP5.28
Rot. Bonds9

About 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 154949212) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID154949212
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESC=C(C)/C(=C\N(C)C)c1ccc(CN2Cc3ccnc(OCC(F)(F)CC)c3C2=O)c(F)c1
InChIInChI=1S/C25H28F3N3O2/c1-6-25(27,28)15-33-23-22-19(9-10-29-23)13-31(24(22)32)12-18-8-7-17(11-21(18)26)20(16(2)3)14-30(4)5/h7-11,14H,2,6,12-13,15H2,1,3-5H3/b20-14+
InChIKeyUGRJBCCGFSWYHK-XSFVSMFZSA-N
XLogP5.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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Related Compounds

2-ethoxy-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 2080643
2-ethoxy-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4794993
2-(4-fluorophenoxy)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 14555282
(4-Benzhydrylpiperazin-1-yl)-(2-ethoxy-3-pyridinyl)methanone
CID 4878666
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 31959558
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-4-methylpyridine-3-carboxamide
CID 145956825
2-ethoxy-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]pyridine-3-carboxamide
CID 2465614
[4-(2-Ethoxypyridine-3-carbonyl)piperazin-1-yl]-phenylmethanone
CID 2539161
N-[2-(dimethylamino)-2-phenylethyl]-2-ethoxypyridine-3-carboxamide
CID 17442324
Synthesis of (E)-6-((2-(aminomethyl)-3-fluoroallyl)oxy)-2-cyclopropyl-1,2-dihydro-3H-pyrrolo-[3,4-c]pyridin-3-one
CID 138669976
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 138670746
6-{[1-(3,4-difluorobenzoyl)-4-piperidyl]oxy}-N,N-dimethylnicotinamide
CID 91904349

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 154949212) is 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is C=C(C)/C(=C\N(C)C)c1ccc(CN2Cc3ccnc(OCC(F)(F)CC)c3C2=O)c(F)c1.
What is the InChIKey of 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is UGRJBCCGFSWYHK-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-6-25(27,28)15-33-23-22-19(9-10-29-23)13-31(24(22)32)12-18-8-7-17(11-21(18)26)20(16(2)3)14-30(4)5/h7-11,14H,2,6,12-13,15H2,1,3-5H3/b20-14+.
What are the key properties of 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 459.51 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluorobutoxy)-2-[[4-[(1E)-1-(dimethylamino)-3-methylbuta-1,3-dien-2-yl]-2-fluorophenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 154949212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).